[Wien] Help with understanding the case.irrep output

iaki island iakovos.island at gmail.com
Wed Apr 3 19:55:08 CEST 2013


Dear Prof. Blaha and other wien2k users,
I am trying to understand the output from my "x irrep" operation and "x
irrepso."
What I am trying to do is look for changes in how the symmetry properties
of the bands changes as a function of spin-orbit coupling.

The user guide states "This program determines the irreducible
representation for each eigenvalue and all your k-points. It is in
particular usefull to analyse energy bands and their connectivity. "

This sounds great but I am having trouble understanding the output. For
example, I may see in the case.irrep file:

-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
     1  0.000000  0.000000  1.000000 # k number, k-vector
   D4h 16        10                  # pnt-grp, no symm.ops, no classes

    E
 46
  2C4
 35 44
   C2
 32
  2C2`
  1 18
  2C2"
  7 13
    I
  3
 2IC4
  5 14
  IC2
 17
 2IC2`
 31 48
 2IC2"
 36 42
        62
         1         2 -5.121942   -6  1    0  0    0  0    0  0
         2         2 -5.121942   -6  1    0  0    0  0    0  0
         3         2 -3.970151   -6  1    0  0    0  0    0  0
         4         2 -3.970151   -6  1    0  0    0  0    0  0
....................
The first two lines are clear. Next line (from "E onwards") the output
describes the symmetry operation itself, and then lists numbers - I assume
these a band numbers. What does this mean? The Band "46" is invariant under
operation "E"? Note all bands are invariant under operation "E".

Then going down, there is a list of 11 columns. What do each of these
values correspond to? I have of course consulted the userguide and searched
the mailing list.

Thanks in advance for your help,
II
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